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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Solving reaction dynamics with quantum computing algorithms

The description of quantum many-body dynamics is extremely challenging on classical computers, as it can involve many degrees of freedom. However, the time evolution of quantum states is a natural application for quantum computers that are designed to efficiently perform unitary transformations. Here, in this paper, we study quantum algorithms for response functions, relevant for describing different reactions governed by linear response. We focus on nuclear-physics applications and consider a qubit-efficient mapping on the lattice, which can efficiently represent the large volumes required for realistic scattering simulations. For the case of a contact interaction, we develop an algorithm for time evolution based on the Trotter approximation that scales logarithmically with the lattice size and is combined with quantum phase estimation. We eventually focus on the nuclear two-body system and a typical response function relevant for electron scattering as an example. We also investigate ground-state preparation and examine the total circuit depth required for a realistic calculation and the hardware noise level required to interpret the signal.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Multi-modal Free-moving Data Fusion (MFDF) v1.0

Multi-modal Free-moving Data Fusion (MFDF) is a python package that implements low and high-level functionality for performing qualitative and quantitative gamma-ray imaging analyses. Such analyses enable the use of gamma-ray spectrometers and/or imagers to estimate the distribution and quantity of radiological materials in an environment. Free-moving 3D imaging requires additional information about the 3D trajectory and orientation of the system, however all of these methods can be applied to 2D static gamma-ray imaging as well. The package includes methods (MLEM and MAP) for distributed source reconstruction, methods (PSL) for point source reconstruction, the ability to ingest and utilize quantitative detector response functions (for absolute analyses), and the ability to perform 3D estimation of dose-rates from quantitative reconstructions.

Joshi, Tenzing↗
DOE OSTI2024

Primordial non-Gaussianities with weak lensing: information on non-linear scales in the Ulagam full-sky simulations

Abstract Primordial non-Gaussianities (PNGs) are signatures in the density field that encode particle physics processes from the inflationary epoch. Such signatures have been extensively studied using the Cosmic Microwave Background, through constraining their amplitudes,f X NL , with future improvements expected from large-scale structure surveys; specifically, the galaxy correlation functions. We show that weak lensing fields can be used to achieve competitive and complementary constraints. This is shown via theUlagamsuite of N-body simulations, a subset of which evolves primordial fields with four types of PNGs. We create full-sky lensing maps and estimate the Fisher information from three summary statistics measured on the maps: the moments, the cumulative distribution function, and the 3-point correlation function. We find that the year 10 sample from the Rubin Observatory Legacy Survey of Space and Time (LSST) can constrain PNGs toσ(f NL eq ) ≈ 110,σ(f NL or, lss ) ≈ 120,σ(f NL loc ) ≈ 40. For the former two, this is better than or comparable to expected galaxy clustering-based constraints from the Dark Energy Spectroscopic Instrument (DESI). The PNG information in lensing fields is on non-linear scales and at low redshifts (z≲ 1.25), with a clear origin in the evolution history of massive halos. The constraining power degrades by ∼60% under scale cuts of ≳ 20 Mpc, showing there is still significant information on scales mostly insensitive to small-scale systematic effects (e.g., baryons). We publicly release theUlagamsuite to enable more survey-focused analyses.

Astronomy & Astrophysics↗
DOE OSTI2018

Does Marine Surface Tension Have Global Biogeography? Addition for the OCEANFILMS Package

We apply principles of Gibbs phase plane chemistry across the entire ocean-atmosphere interface to investigate aerosol generation and geophysical transfer issues. Marine surface tension differences comprise a tangential pressure field controlling trace gas fluxes, primary organic inputs, and sea spray salt injections, in addition to heat and momentum fluxes. Mapping follows from the organic microlayer composition, now represented in ocean system models. Organic functional variations drive the microforcing, leading to (1) reduced turbulence and (by extension) laminar gas-energy diffusion; plus (2) altered bubble film mass emission into the boundary layer. Interfacial chemical behaviors are, therefore, closely reviewed as the background. We focus on phase transitions among two dimensional “solid, liquid, and gaseous” states serving as elasticity indicators. From the pool of dissolved organic carbon (DOC) only proteins and lipids appear to occupy significant atmospheric interfacial areas. The literature suggests albumin and stearic acid as the best proxies, and we distribute them through ecodynamic simulation. Consensus bulk distributions are obtained to control their adsorptive equilibria. We devise parameterizations for both the planar free energy and equation of state, relating excess coverage to the surface pressure and its modulus. Constant settings for the molecular surrogates are drawn from laboratory study and successfully reproduce surfactant solid-to-gas occurrence in compression experiments. Since DOC functionality measurements are rare, we group them into super-ecological province tables to verify aqueous concentration estimates. Outputs are then fed into a coverage, tension, elasticity code. The resulting two dimensional pressure contours cross a critical range for the regulation of precursor piston velocity, bubble breakage, and primary aerosol sources plus ripple damping. Concepts extend the water-air adsorption theory currently embodied in our OCEANFILMS aerosol emissions package, and the two approaches could be inserted into Earth System Models together. Uncertainties in the logic include kinetic and thermochemical factors operating at multiple scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Reactor Power Level Estimation by Fusing Multi-Modal Sensor Measurements

Estimates of the power level of a nuclear reactor based on measurements from an independent monitoring sensor system can help in the compliance verification of its declared operations. We present a three-level fusion method to estimate the power level of a nuclear reactor using features derived from infrared, electromagnetic, and acoustic sensor measurements collected in proximity to the reactor. Based on a simplified analytical model of the secondary coolant system of the reactor, we identify partial regression functions of the power level in terms of the temperature difference between inlet and outlet of coolant pipes, and the activity levels of four fans and four pumps, which are estimated as features from the sensor measurements. The power level estimator employs a combination of aggregate and complementary fusion steps at three levels to incorporate the multi-modal features in a structure that reflects the secondary cooling system and its partial regression functions. Using the measurements from a test campaign at an operational reactor, we show that this estimator achieves 3.47% or lower root mean square error under 5-fold cross validation. More generally, these results illustrate a progressive reduction in estimation error as additional modalities are appropriately incorporated, and that the fuser outperforms single modality features and their sub-combinations.

Rao, Nageswara↗
DOE OSTI2023

A gated graph transformer for protein complex structure quality assessment and its performance in CASP15

Abstract Motivation Proteins interact to form complexes to carry out essential biological functions. Computational methods such as AlphaFold-multimer have been developed to predict the quaternary structures of protein complexes. An important yet largely unsolved challenge in protein complex structure prediction is to accurately estimate the quality of predicted protein complex structures without any knowledge of the corresponding native structures. Such estimations can then be used to select high-quality predicted complex structures to facilitate biomedical research such as protein function analysis and drug discovery. Results In this work, we introduce a new gated neighborhood-modulating graph transformer to predict the quality of 3D protein complex structures. It incorporates node and edge gates within a graph transformer framework to control information flow during graph message passing. We trained, evaluated and tested the method (called DProQA) on newly-curated protein complex datasets before the 15th Critical Assessment of Techniques for Protein Structure Prediction (CASP15) and then blindly tested it in the 2022 CASP15 experiment. The method was ranked 3rd among the single-model quality assessment methods in CASP15 in terms of the ranking loss of TM-score on 36 complex targets. The rigorous internal and external experiments demonstrate that DProQA is effective in ranking protein complex structures. Availability and implementation The source code, data, and pre-trained models are available at https://github.com/jianlin-cheng/DProQA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Spatio-Temporal Data Analysis at Scale Using Models Based on Gaussian Processes

Gaussian processes are the most commonly used statistical model for spatial and spatio-temporal processes that vary continuously. They are broadly applicable in the physical sciences and engineering and are also frequently used to approximate the output of complex computer models, deterministic or stochastic. We undertook research related to theory, computation, and applications of Gaussian processes as well as some work on estimating extremes of distributions for which a Gaussian process assumption might be inappropriate. Our theoretical contributions include the development of new classes of spatial-temporal covariance functions with desirable properties and new results showing that certain covariance models lead to predictions with undesirable properties. To understand how Gaussian process models behave when applied to deterministic computer models, we derived what we believe to be the first significant results on the large sample properties of estimators of parameters of Gaussian processes when the actual process is a simple deterministic function. Finally, we investigated some theoretical issues related to maxima of observations with varying upper bounds and found that, depending on the circumstances, standard large sample results for maxima may or may not hold. Our computational innovations include methods for analyzing large spatial datasets when observations fall on a partially observed grid and methods for estimating parameters of a Gaussian process model from observations taken by a polar-orbiting satellite. In our application of Gaussian process models to deterministic computer experiments, we carried out some matrix computations that would have been infeasible using even extended precision arithmetic by focusing on special cases in which all elements of the matrices under study are rational and using exact arithmetic. The applications we studied include total column ozone as measured from a polar-orbiting satellite, sea surface temperatures over the Pacific Ocean, and annual temperature extremes at a site in New York City. In each of these applications, our theoretical and computational innovations were directly motivated by the challenges posed by analyzing these and similar types of data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

ESTIMATION OF DISTANCES TO STARS WITH STELLAR PARAMETERS FROM LAMOST

We present a method to estimate distances to stars with spectroscopically derived stellar parameters. The technique is a Bayesian approach with likelihood estimated via comparison of measured parameters to a grid of stellar isochrones, and returns a posterior probability density function for each star’s absolute magnitude. This technique is tailored specifically to data from the Large Sky Area Multi-object Fiber Spectroscopic Telescope (LAMOST) survey. Because LAMOST obtains roughly 3000 stellar spectra simultaneously within each ∼5° diameter “plate” that is observed, we can use the stellar parameters of the observed stars to account for the stellar luminosity function and target selection effects. This removes biasing assumptions about the underlying populations, both due to predictions of the luminosity function from stellar evolution modeling, and from Galactic models of stellar populations along each line of sight. Using calibration data of stars with known distances and stellar parameters, we show that our method recovers distances for most stars within ∼20%, but with some systematic overestimation of distances to halo giants. We apply our code to the LAMOST database, and show that the current precision of LAMOST stellar parameters permits measurements of distances with ∼40% error bars. This precision should improve as the LAMOST data pipelines continue to be refined.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

High-Pressure Rate Rules for Ether Alkylperoxy Radical Isomerization

The first isomerization reaction of an alkylperoxy (RO 2 ) radical holds significant importance in low-temperature oxidation, as it governs the branching ratios of the hydroperoxyalkyl (QOOH) radicals, which influence the competition between the chain-propagation and chain-branching reactions. In this study, we systematically calculated high-pressure rate rules for the RO 2 isomerization reaction of monoethers, exploring 5-, 6-, 7-, and 8-membered ring transition states. Primary, secondary, and tertiary carbon sites, where both the abstracting peroxy group and the abstracted hydrogen are located, were considered, with particular emphasis on distinguishing between secondary carbons adjacent (alpha) and nonadjacent to the ether functional group. Using the G4//B3LYP/6-311++G(2df,2pd) level of theory and the transition state theory, we estimated the rate constants and the Arrhenius coefficient for over 120 possible isomerization reactions. We examined the effect of ring size and ring atoms, revealing that 6- and 7-membered ring isomerizations were generally the fastest. The impact of the ether functional group on transition states was investigated by comparing reactions with identical ring size, peroxy, and radical positions, but with the ether functional group positioned either outside (i.e., out) or inside (i.e., in) the transition state ring, leading to differences in the rate constants. When comparing to analogous alkane rate constants, differences of up to an order of magnitude were observed, underscoring the need for caution when assigning rate rules by analogy. We applied our rate constants in the di-iso-butyl ether kinetic model and evaluated their influence on low-temperature chemistry finding that they altered the branching ratios by up to a factor of 9, highlighting the significance of site-specific rate constants for more accurate low-temperature modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Evolution of Metastable Defects and Its Effect on the Electronic Properties of MoS 2 Films

Here, we report on structural and electronic properties of defects in chemical vapor-deposited monolayer and few-layer MoS 2 films. Scanning tunneling microscopy, Kelvin probe force microscopy, and transmission electron microscopy were used to obtain high resolution images and quantitative measurements of the local density of states, work function and nature of defects in MoS 2 films. We track the evolution of defects that are formed under heating and electron beam irradiation. We observe formation of metastable domains with different work function values after annealing the material in ultra-high vacuum to moderate temperatures. We attribute these metastable values of the work function to evolution of crystal defects forming during the annealing. The experiments show that sulfur vacancies formed after exposure to elevated temperatures diffuse, coalesce, and migrate bringing the system from a metastable to equilibrium ground state. The process could be thermally or e-beam activated with estimated energy barrier for sulfur vacancy migration of 0.6 eV in single unit cell MoS 2 . Even at equilibrium conditions, the work function and local density of states values are strongly affected near grain boundaries and edges. The results provide initial estimates of the thermal budgets available for reliable fabrication of MoS 2 -based integrated electronics and indicate the importance of defect control and layer passivation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Experiments at Sandia to Measure the Effect of Temperature on Critical Systems

Estimation of the uncertainty in a critical experiment attributable to uncertainties in the measured experiment temperature is done by calculating the variation of the eigenvalue of a benchmark configuration as a function of temperature. In the low-enriched water-moderated critical experiments performed at Sandia, this is done by 1) estimating the effects of changing the water temperature while holding the UO 2 fuel temperature constant, 2) estimating the effects of changing the UO 2 temperature while holding the water temperature constant, and 3) combining the two results. This assumes that the two effects are separable. The results of such an analysis are nonintuitive and need experimental verification. Critical experiments are being planned at Sandia National Laboratories (Sandia) to measure the effect of temperature on critical systems and will serve to test the methods used in estimating the temperature effects in critical experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Experiments at Sandia to Measure the Effect of Temperature on Critical Systems [Slides]

Estimation of the uncertainty in a critical experiment attributable to uncertainties in the measured experiment temperature is done by calculating the variation of the eigenvalue of a benchmark configuration as a function of temperature. In the low-enriched water-moderated critical experiments performed at Sandia, this is done by 1) estimating the effects of changing the water temperature while holding the UO 2 fuel temperature constant, 2) estimating the effects of changing the UO 2 temperature while holding the water temperature constant, and 3) combining the two results. This assumes that the two effects are separable. The results of such an analysis are nonintuitive and need experimental verification. Critical experiments are being planned at Sandia National Laboratories (Sandia) to measure the effect of temperature on critical systems and will serve to test the methods used in estimating the temperature effects in critical experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

BayeSED: A GENERAL APPROACH TO FITTING THE SPECTRAL ENERGY DISTRIBUTION OF GALAXIES

We present a newly developed version of BayeSED, a general Bayesian approach to the spectral energy distribution (SED) fitting of galaxies. The new BayeSED code has been systematically tested on a mock sample of galaxies. The comparison between the estimated and input values of the parameters shows that BayeSED can recover the physical parameters of galaxies reasonably well. We then applied BayeSED to interpret the SEDs of a large K{sub s} -selected sample of galaxies in the COSMOS/UltraVISTA field with stellar population synthesis models. Using the new BayeSED code, a Bayesian model comparison of stellar population synthesis models has been performed for the first time. We found that the 2003 model by Bruzual and Charlot, statistically speaking, has greater Bayesian evidence than the 2005 model by Maraston for the K{sub s} -selected sample. In addition, while setting the stellar metallicity as a free parameter obviously increases the Bayesian evidence of both models, varying the initial mass function has a notable effect only on the Maraston model. Meanwhile, the physical parameters estimated with BayeSED are found to be generally consistent with those obtained using the popular grid-based FAST code, while the former parameters exhibit more natural distributions. Based on the estimated physical parameters of the galaxies in the sample, we qualitatively classified the galaxies in the sample into five populations that may represent galaxies at different evolution stages or in different environments. We conclude that BayeSED could be a reliable and powerful tool for investigating the formation and evolution of galaxies from the rich multi-wavelength observations currently available. A binary version of the BayeSED code parallelized with Message Passing Interface is publicly available at https://bitbucket.org/hanyk/bayesed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Effectiveness of Vapor Corrosion Inhibitors Under Bacterial Activity for Aboveground Storage Tank Application

Bacterial activity is known to influence corrosion and can result in increasing soil-side corrosion of the aboveground storage tanks (ASTs) floor plates. Association for Materials Protection and Performance (AMPP) defines this phenomenon as Microbiologically Influenced Corrosion (MIC). It has been hypothesized that vapor corrosion inhibitors (VCIs) can not only function in presence of bacterial activity but can also function as biocides. Experiments were conducted to study the effect of bacterial activity on corrosion in the sand pad conditions and effect of VCIs in mitigating MIC. Various bacteria cultures were grown using commercially available culture media, and coupon exposure tests were performed with field sand mixed with the culture media. To this end, control and VCI-dosed electrolytes were prepared using the field sand plus bacteria cultures. Pre- and post-test bacteria concentration estimation and measurements, respectively, in the VCI-dosed electrolytes indicated that VCIs do not function as biocides, however, VCIs are highly effective for mitigating corrosion in presence of bacterial activity.

Shukla, Pavan K.↗
DOE OSTI2016

Bayesian analysis of the flutter margin method in aeroelasticity

A Bayesian statistical framework is presented for Zimmerman and Weissenburger flutter margin method which considers the uncertainties in aeroelastic modal parameters. The proposed methodology overcomes the limitations of the previously developed least-square based estimation technique which relies on the Gaussian approximation of the flutter margin probability density function (pdf). Using the measured free-decay responses at subcritical (preflutter) airspeeds, the joint non-Gaussain posterior pdf of the modal parameters is sampled using the Metropolis–Hastings (MH) Markov chain Monte Carlo (MCMC) algorithm. The posterior MCMC samples of the modal parameters are then used to obtain the flutter margin pdfs and finally the flutter speed pdf. The usefulness of the Bayesian flutter margin method is demonstrated using synthetic data generated from a two-degree-of-freedom pitch-plunge aeroelastic model. The robustness of the statistical framework is demonstrated using different sets of measurement data. In conclusion, it will be shown that the probabilistic (Bayesian) approach reduces the number of test points required in providing a flutter speed estimate for a given accuracy and precision.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Task-based detectability in CT image reconstruction by filtered backprojection and penalized likelihood estimation

Purpose: Nonstationarity is an important aspect of imaging performance in CT and cone-beam CT (CBCT), especially for systems employing iterative reconstruction. This work presents a theoretical framework for both filtered-backprojection (FBP) and penalized-likelihood (PL) reconstruction that includes explicit descriptions of nonstationary noise, spatial resolution, and task-based detectability index. Potential utility of the model was demonstrated in the optimal selection of regularization parameters in PL reconstruction. Methods: Analytical models for local modulation transfer function (MTF) and noise-power spectrum (NPS) were investigated for both FBP and PL reconstruction, including explicit dependence on the object and spatial location. For FBP, a cascaded systems analysis framework was adapted to account for nonstationarity by separately calculating fluence and system gains for each ray passing through any given voxel. For PL, the point-spread function and covariance were derived using the implicit function theorem and first-order Taylor expansion according toFessler [“Mean and variance of implicitly defined biased estimators (such as penalized maximum likelihood): Applications to tomography,” IEEE Trans. Image Process. 5(3), 493–506 (1996)]. Detectability index was calculated for a variety of simple tasks. The model for PL was used in selecting the regularization strength parameter to optimize task-based performance, with both a constant and a spatially varying regularization map. Results: Theoretical models of FBP and PL were validated in 2D simulated fan-beam data and found to yield accurate predictions of local MTF and NPS as a function of the object and the spatial location. The NPS for both FBP and PL exhibit similar anisotropic nature depending on the pathlength (and therefore, the object and spatial location within the object) traversed by each ray, with the PL NPS experiencing greater smoothing along directions with higher noise. The MTF of FBP is isotropic and independent of location to a first order approximation, whereas the MTF of PL is anisotropic in a manner complementary to the NPS. Task-based detectability demonstrates dependence on the task, object, spatial location, and smoothing parameters. A spatially varying regularization “map” designed from locally optimal regularization can improve overall detectability beyond that achievable with the commonly used constant regularization parameter. Conclusions: Analytical models for task-based FBP and PL reconstruction are predictive of nonstationary noise and resolution characteristics, providing a valuable framework for understanding and optimizing system performance in CT and CBCT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Magnetoelectric domain wall dynamics and its implications for magnetoelectric memory

Domain wall dynamics in a magnetoelectric antiferromagnet is analyzed, and its implications for magnetoelectric memory applications are discussed. Cr 2 O 3 is used in the estimates of the materials parameters. It is found that the domain wall mobility has a maximum as a function of the electric field due to the gyrotropic coupling induced by it. In Cr 2 O 3 , the maximal mobility of 0.1 m/(s Oe) is reached at E≈0.06 V/nm. Fields of this order may be too weak to overcome the intrinsic depinning field, which is estimated for B-doped Cr 2 O 3 . These major drawbacks for device implementation can be overcome by applying a small in-plane shear strain, which blocks the domain wall precession. Domain wall mobility of about 0.7 m/(s Oe) can then be achieved at E = 0.2 V/nm. Furthermore, a split-gate scheme is proposed for the domain-wall controlled bit element; its extension to multiple-gate linear arrays can offer advantages in memory density, programmability, and logic functionality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

Recently we have demonstrated that the applicability of the Tkatchenko-Scheffler (TS) method for calculating dispersion corrections to density-functional theory can be extended to ionic systems if the Hirshfeld method for estimating effective volumes and charges of atoms in molecules or solids (AIM’s) is replaced by its iterative variant [T. Bučko, S. Lebègue, J. Hafner, and J. Ángyán, J. Chem. Theory Comput. 9, 4293 (2013)]. The standard Hirshfeld method uses neutral atoms as a reference, whereas in the iterative Hirshfeld (HI) scheme the fractionally charged atomic reference states are determined self-consistently. We show that the HI method predicts more realistic AIM charges and that the TS/HI approach leads to polarizabilities and C{sub 6} dispersion coefficients in ionic or partially ionic systems which are, as expected, larger for anions than for cations (in contrast to the conventional TS method). For crystalline materials, the new algorithm predicts polarizabilities per unit cell in better agreement with the values derived from the Clausius-Mosotti equation. The applicability of the TS/HI method has been tested for a wide variety of molecular and solid-state systems. It is demonstrated that for systems dominated by covalent interactions and/or dispersion forces the TS/HI method leads to the same results as the conventional TS approach. The difference between the TS/HI and TS approaches increases with increasing ionicity. A detailed comparison is presented for isoelectronic series of octet compounds, layered crystals, complex intermetallic compounds, and hydrides, and for crystals built of molecules or containing molecular anions. It is demonstrated that only the TS/HI method leads to accurate results for systems where both electrostatic and dispersion interactions are important, as illustrated for Li-intercalated graphite and for molecular adsorption on the surfaces in ionic solids and in the cavities of zeolites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗